Time-scale bridging potentials for realistic molecular dynamics simulations

Project Information

TIME-BRIDGE

Grant agreement ID: 639211

DOI 10.3030/639211

Project closed

EC signature date 23 February 2015

Start date 1 July 2015

End date 31 December 2020

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost € 1 499 375,00

EU contribution € 1 499 375,00

Coordinated by

UNIVERSITY OF STUTTGART
Germany

Publications

Peer reviewed articles (43)

Atomistic deformation behavior of single and twin crystalline Cu nanopillars with preexisting dislocations

Author(s): Won-Seok Ko, Alexander Stukowski, Raheleh Hadian, Ali Nematollahi, Jong Bae Jeon, Won Seok Choi, Gerhard Dehm, Jörg Neugebauer, Christoph Kirchlechner, Blazej Grabowski
Published in: Acta Materialia, Issue 197, 2020, Page(s) 54-68, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2020.07.029

Segregation-Induced Nanofaceting Transition at an Asymmetric Tilt Grain Boundary in Copper

Author(s): Nicolas J. Peter, Timofey Frolov, Maria J. Duarte, Raheleh Hadian, Colin Ophus, Christoph Kirchlechner, Christian H. Liebscher, Gerhard Dehm
Published in: Physical Review Letters, Issue 121/25, 2018, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.121.255502

A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc

Author(s): Ankit Gupta, Bengü Tas, Dominique Korbmacher, Biswanath Dutta, Yulia Neitzel, Blazej Grabowski, Tilmann Hickel, Vladimir Esin, Sergiy V. Divinski, Gerhard Wilde, Jörg Neugebauer
Published in: Materials, Issue 14/8, 2021, Page(s) 1837, ISSN 1996-1944
Publisher: MDPI Open Access Publishing
DOI: 10.3390/ma14081837

Design of a V–Ti–Ni alloy with superelastic nano-precipitates

Author(s): J.-L. Zhang, J.L. Cann, S.B. Maisel, K. Qu, E. Plancher, H. Springer, E. Povoden-Karadeniz, P. Gao, Y. Ren, B. Grabowski, C.C. Tasan
Published in: Acta Materialia, Issue 196, 2020, Page(s) 710-722, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2020.07.023

Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys

Author(s): Yuji Ikeda, Konstantin Gubaev, Jörg Neugebauer, Blazej Grabowski, Fritz Körmann
Published in: npj Computational Materials, Issue 7/1, 2021, ISSN 2057-3960
Publisher: Nature portfolio
DOI: 10.1038/s41524-021-00502-y

Ab initio vibrational free energies including anharmonicity for multicomponent alloys

Author(s): Blazej Grabowski, Yuji Ikeda, Prashanth Srinivasan, Fritz Körmann, Christoph Freysoldt, Andrew Ian Duff, Alexander Shapeev, Jörg Neugebauer
Published in: npj Computational Materials, Issue 5/1, 2019, Page(s) 6, ISSN 2057-3960
Publisher: Nature portfolio
DOI: 10.1038/s41524-019-0218-8

Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni

Author(s): Li-Fang Zhu, Fritz Körmann, Andrei V. Ruban, Jörg Neugebauer, Blazej Grabowski
Published in: Physical Review B, Issue 101/14, 2020, Page(s) 12, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.101.144108

Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio

Author(s): Albert Glensk, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer, Jürgen Neuhaus, Klaudia Hradil, Winfried Petry, Michael Leitner
Published in: Physical Review Letters, Issue 123/23, 2019, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.123.235501

GB code: A grain boundary generation code

Author(s): R. Hadian, B. Grabowski, J. Neugebauer
Published in: Journal of Open Source Software, Issue 3/29, 2018, Page(s) 900, ISSN 2475-9066
Publisher: Journal of Open Source Software
DOI: 10.21105/joss.00900

Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys

Author(s): Shoji Ishibashi, Yuji Ikeda, Fritz Körmann, Blazej Grabowski, Jörg Neugebauer
Published in: Physical Review Materials, Issue 4/2, 2020, Page(s) 15, ISSN 2475-9953
Publisher: American Physical Society
DOI: 10.1103/physrevmaterials.4.023608

Fast anharmonic free energy method with an application to vacancies in ZrC

Author(s): Thomas A. Mellan, Andrew I. Duff, Blazej Grabowski, Michael W. Finnis
Published in: Physical Review B, Issue 100/2, 2019, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.100.024303

Crystal structure and phase stability of Co2N: A combined first-principles and experimental study

Author(s): Yuji Ikeda, Tanja S. Lehmann, Marc Widenmeyer, Mauro Coduri, Blazej Grabowski, Rainer Niewa
Published in: Journal of Alloys and Compounds, Issue 854, 2021, Page(s) 156341, ISSN 0925-8388
Publisher: Elsevier BV
DOI: 10.1016/j.jallcom.2020.156341

Dissecting functional degradation in NiTi shape memory alloys containing amorphous regions via atomistic simulations

Author(s): Won-Seok Ko, Won Seok Choi, Guanglong Xu, Pyuck-Pa Choi, Yuji Ikeda, Blazej Grabowski
Published in: Acta Materialia, Issue 202, 2021, Page(s) 331-349, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2020.10.070

Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the β to ω transformation in titanium

Author(s): D. Korbmacher, A. Glensk, A. I. Duff, M. W. Finnis, B. Grabowski, J. Neugebauer
Published in: Physical Review B, Issue 100/10, 2019, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.100.104110

Design of a dual-phase hcp-bcc high entropy alloy strengthened by ω nanoprecipitates in the Sc-Ti-Zr-Hf-Re system

Author(s): Lukasz Rogal, Yuji Ikeda, Minjie Lai, Fritz Körmann, Alicja Kalinowska, Blazej Grabowski
Published in: Materials & Design, Issue 192, 2020, Page(s) 108716, ISSN 0264-1275
Publisher: Elsevier BV
DOI: 10.1016/j.matdes.2020.108716

Frontiers in atomistic simulations of high entropy alloys

Author(s): Alberto Ferrari, Biswanath Dutta, Konstantin Gubaev, Yuji Ikeda, Prashanth Srinivasan, Blazej Grabowski, Fritz Körmann
Published in: Journal of Applied Physics, Issue 128/15, 2020, Page(s) 150901, ISSN 0021-8979
Publisher: American Institute of Physics
DOI: 10.1063/5.0025310

Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study

Author(s): Irina Stockem, Anders Bergman, Albert Glensk, Tilmann Hickel, Fritz Körmann, Blazej Grabowski, Jörg Neugebauer, Björn Alling
Published in: Physical Review Letters, Issue 121/12, 2018, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.121.125902

Phonon broadening in high entropy alloys

Author(s): Fritz Körmann, Yuji Ikeda, Blazej Grabowski, Marcel H. F. Sluiter
Published in: npj Computational Materials, Issue 3/1, 2017, Page(s) 36, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.1038/s41524-017-0037-8

Thermomechanical response of NiTi shape-memory nanoprecipitates in TiV alloys

Author(s): S. B. Maisel, W.-S. Ko, J.-L. Zhang, B. Grabowski, J. Neugebauer
Published in: Physical Review Materials, Issue 1/3, 2017, Page(s) 033610, ISSN 2475-9953
Publisher: American Physical Society
DOI: 10.1103/PhysRevMaterials.1.033610

Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy

Author(s): Lukasz Rogal, Piotr Bobrowski, Fritz Körmann, Sergiy Divinski, Frank Stein, Blazej Grabowski
Published in: Scientific Reports, Issue 7/1, 2017, Page(s) 2209, ISSN 2045-2322
Publisher: Nature Publishing Group
DOI: 10.1038/s41598-017-02385-w

Accurate electronic free energies of the 3 d , 4 d , and 5 d transition metals at high temperatures

Author(s): Xi Zhang, Blazej Grabowski, Fritz Körmann, Christoph Freysoldt, Jörg Neugebauer
Published in: Physical Review B, Issue 95/16, 2017, Page(s) 165126, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/PhysRevB.95.165126

Efficient approach to compute melting properties fully from ab initio with application to Cu

Author(s): Li-Fang Zhu, Blazej Grabowski, Jörg Neugebauer
Published in: Physical Review B, Issue 96/22, 2017, Page(s) 224202, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/PhysRevB.96.224202

Ab initio modelling of solute segregation energies to a general grain boundary

Author(s): Liam Huber, Blazej Grabowski, Matthias Militzer, Jörg Neugebauer, Jörg Rottler
Published in: Acta Materialia, Issue 132, 2017, Page(s) 138-148, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2017.04.024

Advanced data mining in field ion microscopy

Author(s): Shyam Katnagallu, Baptiste Gault, Blazej Grabowski, Jörg Neugebauer, Dierk Raabe, Ali Nematollahi
Published in: Materials Characterization, Issue 146, 2018, Page(s) 307, ISSN 1044-5803
Publisher: Elsevier BV
DOI: 10.1016/j.matchar.2018.02.040

Calculating free energies of point defects from ab initio

Author(s): Xi Zhang, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer
Published in: Computational Materials Science, Issue 148, 2018, Page(s) 249-259, ISSN 0927-0256
Publisher: Elsevier BV
DOI: 10.1016/j.commatsci.2018.02.042

Impact of asymmetric martensite and austenite nucleation and growth behavior on the phase stability and hysteresis of freestanding shape-memory nanoparticles

Author(s): Won-Seok Ko, Blazej Grabowski, Jörg Neugebauer
Published in: Physical Review Materials, Issue 2/3, 2018, Page(s) 030601(R), ISSN 2475-9953
Publisher: American Physical Society
DOI: 10.1103/PhysRevMaterials.2.030601

Migration mechanisms of a faceted grain boundary

Author(s): R. Hadian, B. Grabowski, M. W. Finnis, J. Neugebauer
Published in: Physical Review Materials, Issue 2/4, 2018, Page(s) 043601, ISSN 2475-9953
Publisher: American Physical Society
DOI: 10.1103/PhysRevMaterials.2.043601

Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni

Author(s): Yilun Gong, Blazej Grabowski, Albert Glensk, Fritz Körmann, Jörg Neugebauer, Roger C. Reed
Published in: Physical Review B, Issue 97/21, 2018, Page(s) 214106, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/PhysRevB.97.214106

Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys

Author(s): Yuji Ikeda, Blazej Grabowski, Fritz Körmann
Published in: Materials Characterization, Issue 147, 2018, Page(s) 464, ISSN 1044-5803
Publisher: Elsevier BV
DOI: 10.1016/j.matchar.2018.06.019

Multiscale description of carbon-supersaturated ferrite in severely drawn pearlitic wires

Author(s): Gh. Ali Nematollahi, Blazej Grabowski, Dierk Raabe, Jörg Neugebauer
Published in: Acta Materialia, Issue 111, 2016, Page(s) 321-334, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2016.03.052

From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium–transition metal alloys

Author(s): Liang-Feng Huang, Blazej Grabowski, Jian Zhang, Min-Jie Lai, C. Cem Tasan, Stefanie Sandlöbes, Dierk Raabe, Jörg Neugebauer
Published in: Acta Materialia, Issue 113, 2016, Page(s) 311-319, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2016.04.059

A QM/MM approach for low-symmetry defects in metals

Author(s): Liam Huber, Blazej Grabowski, Matthias Militzer, Jörg Neugebauer, Jörg Rottler
Published in: Computational Materials Science, Issue 118, 2016, Page(s) 259-268, ISSN 0927-0256
Publisher: Elsevier BV
DOI: 10.1016/j.commatsci.2016.03.028

Atomistic migration mechanisms of atomically flat, stepped, and kinked grain boundaries

Author(s): R. Hadian, B. Grabowski, C. P. Race, J. Neugebauer
Published in: Physical Review B, Issue 94/16, 2016, Page(s) 165413, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/PhysRevB.94.165413

Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition

Author(s): Won-Seok Ko, Blazej Grabowski, Jörg Neugebauer
Published in: Physical Review B, Issue 92/13, 2015, Page(s) 134107, ISSN 1098-0121
Publisher: American Physical Society
DOI: 10.1103/PhysRevB.92.134107

Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

Author(s): B. Alling, F. Körmann, B. Grabowski, A. Glensk, I. A. Abrikosov, J. Neugebauer
Published in: Physical Review B, Issue 93/22, 2016, Page(s) 224411, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/PhysRevB.93.224411

Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys

Author(s): Won-Seok Ko, Sascha B. Maisel, Blazej Grabowski, Jong Bae Jeon, Jörg Neugebauer
Published in: Acta Materialia, Issue 123, 2017, Page(s) 90-101, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2016.10.019

Lattice Distortions in the FeCoNiCrMn High Entropy Alloy Studied by Theory and Experiment

Author(s): Hyun Oh, Duancheng Ma, Gerard Leyson, Blazej Grabowski, Eun Park, Fritz Körmann, Dierk Raabe
Published in: Entropy, Issue 18/9, 2016, Page(s) 321, ISSN 1099-4300
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/e18090321

A machine learning approach to model solute grain boundary segregation

Author(s): Liam Huber, Raheleh Hadian, Blazej Grabowski and Jörg Neugebauer
Published in: npj Computational Materials, Issue 4, 2018, Page(s) 64, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.1038/s41524-018-0122-7

Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni

Author(s): Xi Zhang, B. Grabowski, F. Körmann, A. V. Ruban, Y. Gong, R. C. Reed, T. Hickel and J. Neugebauer
Published in: Physical Review B, Issue 98, 2018, Page(s) 224106, ISSN 2469-9969
Publisher: American Physical Society
DOI: 10.1103/physrevb.98.224106

An insight into using DFT data for Calphad modeling of solid phases in the third generation of Calphad databases, a case study for Al

Author(s): Sedigheh Bigdeli, Li-Fang Zhu, Albert Glensk, Blazej Grabowski, Bonnie Lindahl, Tilmann Hickel, Malin Selleby
Published in: Calphad, Issue 65, 2019, Page(s) 79-85, ISSN 0364-5916
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.calphad.2019.02.008

Dislocation slip transmission through a coherent Σ3{111} copper twin boundary: Strain rate sensitivity, activation volume and strength distribution function

Author(s): N.V. Malyar, B. Grabowski, G. Dehm, C. Kirchlechner
Published in: Acta Materialia, Issue 161, 2018, Page(s) 412-419, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2018.09.045

Basal slip in Laves phases: The synchroshear dislocation

Author(s): Julien Guénolé, Fatim-Zahra Mouhib, Liam Huber, Blazej Grabowski, Sandra Korte-Kerzel
Published in: Scripta Materialia, Issue 166, 2019, Page(s) 134-138, ISSN 1359-6462
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.scriptamat.2019.03.016

A fully automated approach to calculate the melting temperature of elemental crystals

Author(s): Li-Fang Zhu, Jan Janssen, Shoji Ishibashi, Fritz Körmann, Blazej Grabowski, Jörg Neugebauer
Published in: Computational Materials Science, Issue 187, 2021, Page(s) 110065, ISSN 0927-0256
Publisher: Elsevier BV
DOI: 10.1016/j.commatsci.2020.110065

Thesis and dissertations (3)

Structure, chemistry and nano mechanics of grain boundaries in Cu–Ag alloys

Author(s): Nico Peter
Published in: 2021
Publisher: Ruhr-Universität Bochum

Ab initio study of strongly anharmonic and dynamically unstable systems

Author(s): Dominique Korbmacher
Published in: 2019
Publisher: Ruhr-Universität Bochum

Fully anharmonic self-diffusion coefficients using the Finite Temperature String method

Author(s): Raynol Dsouza
Published in: 2019
Publisher: RWTH Aachen

Other (1)

Machine-learning bias potentials for hyperdynamics

Author(s): Ivan Novikov
Published in: 2020
Publisher: University of Stuttgart